Molecule Details
| InChIKey | NAQMVNRVTILPCV-UHFFFAOYSA-N |
|---|---|
| Compound Name | Hexamethylenediamine |
| Canonical SMILES | NCCCCCCN |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.29 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03260 |
|---|---|
| Drug Name | Hexamethylene diamine |
| CAS Number | 124-09-4 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Amines Amphetamines Ethylamines Phenethylamines Polyamines Sympathomimetics
Cross-references: BindingDB: 50323740 ChEBI: 39618 CHEMBL303004 ChemSpider: 13835579 PDB: 16D PubChem:16402 PubChem:46507769 Wikipedia: Hexamethylenediamine ZINC: ZINC000001543408
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O43570 | CA12 | Homo sapiens | Human | PF00194 | 6.4 | Ki | ChEMBL;BindingDB |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 6.4 | pIC50 | TTD_MultiTarget |
| Q16790 | CA9 | Homo sapiens | Human | PF00194 | 6.4 | Ki | ChEMBL;BindingDB |
| P43166 | CA7 | Homo sapiens | Human | PF00194 | 6.4 | Ki | ChEMBL;BindingDB |
| P22748 | CA4 | Homo sapiens | Human | PF00194 | 6.3 | Ki | ChEMBL;BindingDB |
| Q9Y2D0 | CA5B | Homo sapiens | Human | PF00194 | 6.2 | Ki | ChEMBL;BindingDB |
| P07451 | CA3 | Homo sapiens | Human | PF00194 | 6.2 | Ki | ChEMBL;BindingDB |
| P35218 | CA5A | Homo sapiens | Human | PF00194 | 6.2 | Ki | ChEMBL;BindingDB |
| Q9ULX7 | CA14 | Homo sapiens | Human | PF00194 | 6.2 | Ki | ChEMBL;BindingDB |
| P23280 | CA6 | Homo sapiens | Human | PF00194 | 6.1 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q9RZ04 | Q9RZ04 | Agmatinase, putative | binder | targets |
| O43570 | CA12 | Carbonic anhydrase 12 | inhibitor | targets |
| P00915 | CA1 | Carbonic anhydrase 1 | inhibitor | targets |
| P22748 | CA4 | Carbonic anhydrase 4 | inhibitor | targets |
| P23280 | CA6 | Carbonic anhydrase 6 | inhibitor | targets |
| Q16790 | CA9 | Carbonic anhydrase 9 | inhibitor | targets |
| Q9ULX7 | CA14 | Carbonic anhydrase 14 | inhibitor | targets |